KINISOT.py v 2.0.1: 2023-08-22 15:44 Found vibrational scaling factor 0.985 for RB3LYP/def2TZVPP level of theory REF: I. M. Alecu, unpublished (2011). Temp = 195.15K / Vib. scale factor = 0.985 V-ratio ZPE EXC TRPF KIE 1D-tunn corr-KIE o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG -------------------------------------------------------------------------- o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG 865.1 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_01_reactant_EDG: iso @ 13 1.725e+02 1.069e+00 2.419e+00 o Endo_TS1_G16_PCM_DCM_def2tzvpp_v_02_EDG: iso @ 13 745.2 2.987e+01 1.024e+00 2.796e+00 -------------------------------------------------------------------------- KIE @ 195.15 K 1.160942 5.775081 1.043485 0.864917 6.051031 -9.399334 -56.875658 --------------------------------------------------------------------------